N-(3-butoxypropyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase ID: 203022
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCCCOCCCC)cccc1
• Canonical SMILES: CCCCOCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H32N4O4/c1-3-4-17-36-18-9-15-29-25(33)21-11-6-8-13-23(21)32-26(34)28(2)24-20(14-16-31(28)27(32)35)19-10-5-7-12-22(19)30-24/h5-8,10-13,30H,3-4,9,14-18H2,1-2H3,(H,29,33)/t28-/m0/s1
• InChIKey: PMZGZYUIGCTLSO-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC Traditional name: N-(3-butoxypropyl)-2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

Database IDs

• PubChem SID: 164258932
• PubChem CID: 16400492

CALCULATED PROPERTIES

• Acid pKa: 14.06
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4941366
• LogD (pH = 7.4): 3.4941366
• Log P: 3.4941366
• Molar Refractivity: 137.7195 cm^3
• Polarizability: 53.52244 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds